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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: QCISD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-994.878532
Energy at 298.15K 
HF Energy-994.002816
Nuclear repulsion energy229.815045
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at QCISD/cc-pV(T+d)Z
ABC
0.37310 0.09279 0.08601

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.391 0.874 -0.402
S2 0.391 -0.874 -0.402
F3 0.391 1.756 0.715
F4 -0.391 -1.756 0.715

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.91551.62372.8584
S21.91552.85841.6237
F31.62372.85843.5987
F42.85841.62373.5987

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.446 S2 S1 F3 107.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability